5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C12H8ClF3N2OS — CID 2773830

IUPAC5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C12H8ClF3N2OS/c1-18-11(20-8-4-2-7(13)3-5-8)9(6-19)10(17-18)12(14,15)16/h2-6H,1H3
InChIKeyAHCCPDLFTYDMKN-UHFFFAOYSA-N
MW320.72 g/mol
LogP4.06
Rot. Bonds3

About 5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 2773830) has the molecular formula C12H8ClF3N2OS and a molecular weight of 320.72 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID2773830
Molecular FormulaC12H8ClF3N2OS
Molecular Weight320.72 g/mol
Exact Mass320.00
IUPAC Name5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C12H8ClF3N2OS/c1-18-11(20-8-4-2-7(13)3-5-8)9(6-19)10(17-18)12(14,15)16/h2-6H,1H3
InChIKeyAHCCPDLFTYDMKN-UHFFFAOYSA-N
XLogP4.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.72
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 2773830) is 5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is Cn1nc(C(F)(F)F)c(C=O)c1Sc1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is AHCCPDLFTYDMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2OS/c1-18-11(20-8-4-2-7(13)3-5-8)9(6-19)10(17-18)12(14,15)16/h2-6H,1H3.
What are the key properties of 5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 320.72 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 2773830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).